MMsINC Database Search


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MMsINC code: MMs02746867

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OCC)=O)c(cc1)C

InChI:

InChI=1/C19H21ClN2O5S/c1-4-27-19(24)15-7-5-6-8-16(15)21-18(23)12-22(28(3,25)26)17-11-14(20)10-9-13(17)2/h5-11H,4,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9261 kcal/mol

Physical Properties
Molecular Weight: 424.905 g/mol	logS: -4.89857	SlogP: 3.22982	Reactive groups: 0

Topological Properties
Globularity: 0.135282	Sterimol/B1: 2.50576	Sterimol/B2: 4.82868	Sterimol/B3: 6.23229
Sterimol/B4: 8.58033	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 660.636	Positive charged surface: 356.222	Negative charged surface: 304.414	Volume: 372.5
Hydrophobic surface: 538.172	Hydrophilic surface: 122.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.